README.md -- this file
match_metabolites.R -- code to create the matches
metabolites_list_processed_clean.txt -- metabolites from XML files from the Human Metabolite database (http://www.hmdb.ca)
parse_mets_out.pl -- process R raw output to just include matches from none, 10%, 20% and 30% variability from each query
Metabolite matches are processed from XML files of HMDB database downloaded in November of 2014: Citations:
Wishart DS, Tzur D, Knox C, et al., HMDB: the Human Metabolome Database. Nucleic Acids Res. 2007 Jan;35(Database issue):D521-6. 17202168
Wishart DS, Knox C, Guo AC, et al., HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 37(Database issue):D603-610. 18953024
Wishart DS, Jewison T, Guo AC, Wilson M, Knox C, et al., HMDB 3.0 — The Human Metabolome Database in 2013. Nucleic Acids Res. 2013. Jan 1;41(D1):D801-7. 23161693